USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -2.22! USER MOD Single : A 9 TYR OH : rot 150:sc= -1.46 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -1.48 K(o=-1.5,f=-3.4!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 169:sc= -2.04! (180deg=-2.68!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.00289 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot -170:sc= -0.0808 USER MOD Single : A 52 THR OG1 : rot 15:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 0.144 -24.798 8.736 1.00 0.00 N ATOM 35 CA ILE A 3 -0.830 -23.763 8.415 1.00 0.00 C ATOM 36 C ILE A 3 -1.163 -23.796 6.926 1.00 0.00 C ATOM 37 O ILE A 3 -0.270 -23.864 6.082 1.00 0.00 O ATOM 38 CB ILE A 3 -0.280 -22.383 8.801 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.715 -22.047 10.229 1.00 0.00 C ATOM 40 CG2 ILE A 3 -0.819 -21.316 7.845 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.205 -20.653 10.603 1.00 0.00 C ATOM 0 HA ILE A 3 -1.741 -23.951 8.983 1.00 0.00 H new ATOM 0 HB ILE A 3 0.808 -22.402 8.738 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.802 -22.081 10.307 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.322 -22.789 10.924 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.423 -20.341 8.128 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.511 -21.551 6.826 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.907 -21.295 7.899 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.515 -20.413 11.620 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.883 -20.635 10.541 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.620 -19.917 9.914 1.00 0.00 H new ATOM 53 N LYS A 4 -2.453 -23.746 6.614 1.00 0.00 N ATOM 54 CA LYS A 4 -2.892 -23.771 5.224 1.00 0.00 C ATOM 55 C LYS A 4 -3.350 -22.384 4.782 1.00 0.00 C ATOM 56 O LYS A 4 -4.266 -21.808 5.367 1.00 0.00 O ATOM 57 CB LYS A 4 -4.040 -24.769 5.056 1.00 0.00 C ATOM 58 CG LYS A 4 -3.780 -26.000 5.927 1.00 0.00 C ATOM 59 CD LYS A 4 -4.160 -27.263 5.152 1.00 0.00 C ATOM 60 CE LYS A 4 -4.152 -28.466 6.099 1.00 0.00 C ATOM 61 NZ LYS A 4 -5.253 -29.399 5.726 1.00 0.00 N ATOM 0 H LYS A 4 -3.207 -23.688 7.298 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.051 -24.078 4.602 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.984 -24.304 5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.130 -25.063 4.010 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.729 -26.040 6.215 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.361 -25.937 6.847 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.147 -27.145 4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.458 -27.426 4.334 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.192 -28.979 6.044 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.277 -28.132 7.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.248 -30.216 6.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.166 -28.906 5.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.114 -29.726 4.749 1.00 0.00 H new ATOM 75 N LYS A 5 -2.709 -21.858 3.744 1.00 0.00 N ATOM 76 CA LYS A 5 -3.064 -20.541 3.229 1.00 0.00 C ATOM 77 C LYS A 5 -3.146 -20.580 1.707 1.00 0.00 C ATOM 78 O LYS A 5 -2.127 -20.584 1.020 1.00 0.00 O ATOM 79 CB LYS A 5 -2.009 -19.521 3.667 1.00 0.00 C ATOM 80 CG LYS A 5 -2.357 -18.138 3.111 1.00 0.00 C ATOM 81 CD LYS A 5 -3.621 -17.614 3.797 1.00 0.00 C ATOM 82 CE LYS A 5 -3.645 -16.086 3.731 1.00 0.00 C ATOM 83 NZ LYS A 5 -4.816 -15.575 4.499 1.00 0.00 N ATOM 0 H LYS A 5 -1.947 -22.319 3.246 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.036 -20.250 3.626 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.958 -19.482 4.755 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.025 -19.828 3.312 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.529 -17.449 3.276 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.513 -18.196 2.034 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.507 -18.023 3.311 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.646 -17.944 4.836 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.721 -15.679 4.142 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.705 -15.757 2.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.833 -14.536 4.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.693 -15.954 4.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.740 -15.878 5.491 1.00 0.00 H new ATOM 97 N ASP A 6 -4.365 -20.610 1.184 1.00 0.00 N ATOM 98 CA ASP A 6 -4.559 -20.655 -0.258 1.00 0.00 C ATOM 99 C ASP A 6 -5.248 -19.390 -0.749 1.00 0.00 C ATOM 100 O ASP A 6 -6.225 -18.932 -0.156 1.00 0.00 O ATOM 101 CB ASP A 6 -5.404 -21.875 -0.630 1.00 0.00 C ATOM 102 CG ASP A 6 -6.731 -21.837 0.118 1.00 0.00 C ATOM 103 OD1 ASP A 6 -7.530 -20.963 -0.175 1.00 0.00 O ATOM 104 OD2 ASP A 6 -6.929 -22.681 0.977 1.00 0.00 O ATOM 0 H ASP A 6 -5.226 -20.604 1.731 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.581 -20.728 -0.734 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.583 -21.889 -1.705 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.865 -22.790 -0.384 1.00 0.00 H new ATOM 109 N THR A 7 -4.735 -18.829 -1.838 1.00 0.00 N ATOM 110 CA THR A 7 -5.316 -17.617 -2.397 1.00 0.00 C ATOM 111 C THR A 7 -6.001 -17.930 -3.726 1.00 0.00 C ATOM 112 O THR A 7 -5.777 -18.993 -4.306 1.00 0.00 O ATOM 113 CB THR A 7 -4.222 -16.565 -2.606 1.00 0.00 C ATOM 114 OG1 THR A 7 -4.781 -15.269 -2.449 1.00 0.00 O ATOM 115 CG2 THR A 7 -3.632 -16.705 -4.011 1.00 0.00 C ATOM 0 H THR A 7 -3.927 -19.190 -2.346 1.00 0.00 H new ATOM 0 HA THR A 7 -6.058 -17.225 -1.702 1.00 0.00 H new ATOM 0 HB THR A 7 -3.431 -16.712 -1.871 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.083 -14.594 -2.580 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.854 -15.955 -4.155 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.203 -17.700 -4.128 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.418 -16.560 -4.752 1.00 0.00 H new ATOM 123 N PRO A 8 -6.828 -17.041 -4.222 1.00 0.00 N ATOM 124 CA PRO A 8 -7.547 -17.241 -5.500 1.00 0.00 C ATOM 125 C PRO A 8 -6.851 -16.559 -6.675 1.00 0.00 C ATOM 126 O PRO A 8 -5.984 -15.705 -6.490 1.00 0.00 O ATOM 127 CB PRO A 8 -8.878 -16.561 -5.208 1.00 0.00 C ATOM 128 CG PRO A 8 -8.525 -15.398 -4.329 1.00 0.00 C ATOM 129 CD PRO A 8 -7.199 -15.746 -3.629 1.00 0.00 C ATOM 0 HA PRO A 8 -7.616 -18.289 -5.791 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.364 -16.231 -6.126 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.569 -17.240 -4.708 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.422 -14.487 -4.918 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.311 -15.216 -3.596 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.437 -14.988 -3.812 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.323 -15.820 -2.549 1.00 0.00 H new ATOM 137 N TYR A 9 -7.245 -16.942 -7.883 1.00 0.00 N ATOM 138 CA TYR A 9 -6.665 -16.366 -9.088 1.00 0.00 C ATOM 139 C TYR A 9 -7.691 -16.358 -10.214 1.00 0.00 C ATOM 140 O TYR A 9 -8.158 -15.299 -10.633 1.00 0.00 O ATOM 141 CB TYR A 9 -5.437 -17.170 -9.514 1.00 0.00 C ATOM 142 CG TYR A 9 -4.574 -16.330 -10.424 1.00 0.00 C ATOM 143 CD1 TYR A 9 -4.318 -16.756 -11.733 1.00 0.00 C ATOM 144 CD2 TYR A 9 -4.029 -15.128 -9.959 1.00 0.00 C ATOM 145 CE1 TYR A 9 -3.515 -15.979 -12.576 1.00 0.00 C ATOM 146 CE2 TYR A 9 -3.227 -14.350 -10.803 1.00 0.00 C ATOM 147 CZ TYR A 9 -2.970 -14.775 -12.111 1.00 0.00 C ATOM 148 OH TYR A 9 -2.180 -14.009 -12.943 1.00 0.00 O ATOM 0 H TYR A 9 -7.962 -17.647 -8.053 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.365 -15.340 -8.875 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.868 -17.476 -8.636 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.746 -18.081 -10.027 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.740 -17.683 -12.092 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.227 -14.800 -8.949 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.315 -16.308 -13.585 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.807 -13.422 -10.444 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.273 -13.063 -12.703 1.00 0.00 H new ATOM 303 N LYS A 17 1.958 -19.950 -12.342 1.00 0.00 N ATOM 304 CA LYS A 17 3.088 -20.343 -11.511 1.00 0.00 C ATOM 305 C LYS A 17 3.351 -19.306 -10.420 1.00 0.00 C ATOM 306 O LYS A 17 2.899 -19.458 -9.286 1.00 0.00 O ATOM 307 CB LYS A 17 4.339 -20.504 -12.375 1.00 0.00 C ATOM 308 CG LYS A 17 4.611 -21.991 -12.611 1.00 0.00 C ATOM 309 CD LYS A 17 3.478 -22.589 -13.447 1.00 0.00 C ATOM 310 CE LYS A 17 3.839 -24.021 -13.849 1.00 0.00 C ATOM 311 NZ LYS A 17 2.945 -24.977 -13.136 1.00 0.00 N ATOM 0 HA LYS A 17 2.846 -21.294 -11.036 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.203 -19.993 -13.328 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.195 -20.041 -11.884 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.564 -22.121 -13.124 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.689 -22.513 -11.658 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.549 -22.584 -12.876 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.309 -21.982 -14.337 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.736 -24.145 -14.927 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.881 -24.228 -13.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.190 -25.950 -13.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.065 -24.865 -12.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.956 -24.784 -13.392 1.00 0.00 H new ATOM 325 N SER A 18 4.091 -18.258 -10.771 1.00 0.00 N ATOM 326 CA SER A 18 4.416 -17.207 -9.810 1.00 0.00 C ATOM 327 C SER A 18 3.352 -16.112 -9.814 1.00 0.00 C ATOM 328 O SER A 18 3.279 -15.304 -8.888 1.00 0.00 O ATOM 329 CB SER A 18 5.776 -16.595 -10.151 1.00 0.00 C ATOM 330 OG SER A 18 6.712 -17.637 -10.396 1.00 0.00 O ATOM 0 H SER A 18 4.474 -18.114 -11.705 1.00 0.00 H new ATOM 0 HA SER A 18 4.450 -17.654 -8.817 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.690 -15.954 -11.029 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.121 -15.966 -9.330 1.00 0.00 H new ATOM 0 HG SER A 18 7.584 -17.248 -10.617 1.00 0.00 H new ATOM 336 N GLU A 19 2.532 -16.088 -10.859 1.00 0.00 N ATOM 337 CA GLU A 19 1.480 -15.082 -10.967 1.00 0.00 C ATOM 338 C GLU A 19 0.476 -15.228 -9.834 1.00 0.00 C ATOM 339 O GLU A 19 -0.014 -14.236 -9.294 1.00 0.00 O ATOM 340 CB GLU A 19 0.761 -15.217 -12.310 1.00 0.00 C ATOM 341 CG GLU A 19 0.579 -13.832 -12.932 1.00 0.00 C ATOM 342 CD GLU A 19 1.941 -13.210 -13.222 1.00 0.00 C ATOM 343 OE1 GLU A 19 2.288 -12.254 -12.549 1.00 0.00 O ATOM 344 OE2 GLU A 19 2.618 -13.702 -14.109 1.00 0.00 O ATOM 0 H GLU A 19 2.574 -16.747 -11.637 1.00 0.00 H new ATOM 0 HA GLU A 19 1.942 -14.097 -10.900 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.336 -15.856 -12.980 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.209 -15.694 -12.169 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.002 -13.911 -13.853 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.014 -13.191 -12.255 1.00 0.00 H new ATOM 351 N CYS A 20 0.179 -16.467 -9.471 1.00 0.00 N ATOM 352 CA CYS A 20 -0.765 -16.723 -8.393 1.00 0.00 C ATOM 353 C CYS A 20 -0.032 -16.809 -7.060 1.00 0.00 C ATOM 354 O CYS A 20 -0.457 -16.214 -6.070 1.00 0.00 O ATOM 355 CB CYS A 20 -1.521 -18.022 -8.651 1.00 0.00 C ATOM 356 SG CYS A 20 -2.820 -18.210 -7.407 1.00 0.00 S ATOM 0 H CYS A 20 0.573 -17.303 -9.902 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.478 -15.899 -8.354 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.956 -18.011 -9.650 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.837 -18.869 -8.611 1.00 0.00 H new ATOM 361 N LEU A 21 1.077 -17.543 -7.042 1.00 0.00 N ATOM 362 CA LEU A 21 1.858 -17.682 -5.821 1.00 0.00 C ATOM 363 C LEU A 21 2.317 -16.309 -5.346 1.00 0.00 C ATOM 364 O LEU A 21 2.584 -16.107 -4.162 1.00 0.00 O ATOM 365 CB LEU A 21 3.073 -18.582 -6.066 1.00 0.00 C ATOM 366 CG LEU A 21 3.737 -18.922 -4.727 1.00 0.00 C ATOM 367 CD1 LEU A 21 4.434 -20.279 -4.833 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.772 -17.849 -4.376 1.00 0.00 C ATOM 0 H LEU A 21 1.450 -18.044 -7.848 1.00 0.00 H new ATOM 0 HA LEU A 21 1.234 -18.139 -5.053 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.765 -19.496 -6.574 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.785 -18.079 -6.720 1.00 0.00 H new ATOM 0 HG LEU A 21 2.975 -18.960 -3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.906 -20.521 -3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.700 -21.047 -5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.193 -20.238 -5.614 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.242 -18.094 -3.423 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.533 -17.808 -5.156 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.279 -16.880 -4.299 1.00 0.00 H new ATOM 380 N LYS A 22 2.392 -15.366 -6.280 1.00 0.00 N ATOM 381 CA LYS A 22 2.802 -14.010 -5.947 1.00 0.00 C ATOM 382 C LYS A 22 1.804 -13.402 -4.972 1.00 0.00 C ATOM 383 O LYS A 22 2.183 -12.787 -3.974 1.00 0.00 O ATOM 384 CB LYS A 22 2.868 -13.157 -7.216 1.00 0.00 C ATOM 385 CG LYS A 22 2.941 -11.678 -6.836 1.00 0.00 C ATOM 386 CD LYS A 22 3.533 -10.881 -7.999 1.00 0.00 C ATOM 387 CE LYS A 22 5.057 -11.004 -7.976 1.00 0.00 C ATOM 388 NZ LYS A 22 5.647 -9.755 -7.420 1.00 0.00 N ATOM 0 H LYS A 22 2.176 -15.516 -7.265 1.00 0.00 H new ATOM 0 HA LYS A 22 3.789 -14.038 -5.486 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.740 -13.434 -7.808 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.991 -13.341 -7.836 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.946 -11.304 -6.594 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.555 -11.551 -5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.141 -11.253 -8.946 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.241 -9.834 -7.923 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.354 -11.860 -7.371 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.434 -11.180 -8.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.684 -9.838 -7.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.373 -8.947 -8.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.297 -9.607 -6.452 1.00 0.00 H new ATOM 402 N ALA A 23 0.523 -13.587 -5.272 1.00 0.00 N ATOM 403 CA ALA A 23 -0.541 -13.065 -4.420 1.00 0.00 C ATOM 404 C ALA A 23 -0.333 -13.492 -2.969 1.00 0.00 C ATOM 405 O ALA A 23 -0.208 -12.652 -2.078 1.00 0.00 O ATOM 406 CB ALA A 23 -1.898 -13.573 -4.914 1.00 0.00 C ATOM 0 H ALA A 23 0.196 -14.093 -6.095 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.517 -11.976 -4.469 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.688 -13.180 -4.274 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.061 -13.239 -5.939 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.913 -14.662 -4.881 1.00 0.00 H new ATOM 412 N CYS A 24 -0.302 -14.801 -2.733 1.00 0.00 N ATOM 413 CA CYS A 24 -0.114 -15.311 -1.378 1.00 0.00 C ATOM 414 C CYS A 24 1.080 -14.632 -0.715 1.00 0.00 C ATOM 415 O CYS A 24 1.081 -14.406 0.494 1.00 0.00 O ATOM 416 CB CYS A 24 0.099 -16.831 -1.399 1.00 0.00 C ATOM 417 SG CYS A 24 -1.186 -17.638 -0.402 1.00 0.00 S ATOM 0 H CYS A 24 -0.403 -15.519 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.013 -15.089 -0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.063 -17.200 -2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.086 -17.076 -1.006 1.00 0.00 H new ATOM 422 N ALA A 25 2.096 -14.310 -1.515 1.00 0.00 N ATOM 423 CA ALA A 25 3.296 -13.662 -0.991 1.00 0.00 C ATOM 424 C ALA A 25 3.101 -12.153 -0.863 1.00 0.00 C ATOM 425 O ALA A 25 3.590 -11.536 0.083 1.00 0.00 O ATOM 426 CB ALA A 25 4.487 -13.946 -1.909 1.00 0.00 C ATOM 0 H ALA A 25 2.112 -14.486 -2.520 1.00 0.00 H new ATOM 0 HA ALA A 25 3.490 -14.069 0.001 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.377 -13.459 -1.511 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.655 -15.021 -1.964 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.278 -13.560 -2.907 1.00 0.00 H new ATOM 432 N THR A 26 2.391 -11.561 -1.818 1.00 0.00 N ATOM 433 CA THR A 26 2.148 -10.122 -1.793 1.00 0.00 C ATOM 434 C THR A 26 1.189 -9.764 -0.662 1.00 0.00 C ATOM 435 O THR A 26 1.142 -8.620 -0.211 1.00 0.00 O ATOM 436 CB THR A 26 1.564 -9.666 -3.133 1.00 0.00 C ATOM 437 OG1 THR A 26 2.602 -9.605 -4.102 1.00 0.00 O ATOM 438 CG2 THR A 26 0.933 -8.282 -2.975 1.00 0.00 C ATOM 0 H THR A 26 1.977 -12.049 -2.612 1.00 0.00 H new ATOM 0 HA THR A 26 3.096 -9.612 -1.623 1.00 0.00 H new ATOM 0 HB THR A 26 0.802 -10.375 -3.456 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.231 -9.315 -4.961 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.518 -7.960 -3.930 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.138 -8.327 -2.231 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.693 -7.571 -2.651 1.00 0.00 H new ATOM 543 N ARG A 35 3.916 -15.456 6.946 1.00 0.00 N ATOM 544 CA ARG A 35 2.555 -15.584 6.441 1.00 0.00 C ATOM 545 C ARG A 35 2.522 -16.647 5.352 1.00 0.00 C ATOM 546 O ARG A 35 1.481 -17.239 5.067 1.00 0.00 O ATOM 547 CB ARG A 35 2.071 -14.251 5.859 1.00 0.00 C ATOM 548 CG ARG A 35 1.091 -13.589 6.832 1.00 0.00 C ATOM 549 CD ARG A 35 0.980 -12.098 6.508 1.00 0.00 C ATOM 550 NE ARG A 35 -0.187 -11.524 7.169 1.00 0.00 N ATOM 551 CZ ARG A 35 -1.352 -11.419 6.540 1.00 0.00 C ATOM 552 NH1 ARG A 35 -2.380 -10.898 7.151 1.00 0.00 N ATOM 553 NH2 ARG A 35 -1.468 -11.842 5.310 1.00 0.00 N ATOM 0 HA ARG A 35 1.899 -15.869 7.264 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.920 -13.592 5.678 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.587 -14.418 4.897 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.112 -14.062 6.757 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.433 -13.725 7.858 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.882 -11.580 6.833 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.902 -11.958 5.430 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.107 -11.197 8.132 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.290 -10.571 8.113 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.274 -10.818 6.667 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.665 -12.252 4.834 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.362 -11.762 4.825 1.00 0.00 H new ATOM 567 N ILE A 36 3.683 -16.870 4.743 1.00 0.00 N ATOM 568 CA ILE A 36 3.807 -17.851 3.675 1.00 0.00 C ATOM 569 C ILE A 36 5.170 -18.540 3.728 1.00 0.00 C ATOM 570 O ILE A 36 5.259 -19.749 3.917 1.00 0.00 O ATOM 571 CB ILE A 36 3.650 -17.168 2.314 1.00 0.00 C ATOM 572 CG1 ILE A 36 2.639 -16.023 2.413 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.151 -18.186 1.288 1.00 0.00 C ATOM 574 CD1 ILE A 36 1.226 -16.599 2.529 1.00 0.00 C ATOM 0 H ILE A 36 4.550 -16.384 4.972 1.00 0.00 H new ATOM 0 HA ILE A 36 3.023 -18.596 3.809 1.00 0.00 H new ATOM 0 HB ILE A 36 4.617 -16.770 2.005 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.862 -15.401 3.280 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.711 -15.383 1.534 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.039 -17.700 0.319 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.870 -19.001 1.205 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.188 -18.583 1.608 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.506 -15.784 2.600 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.006 -17.203 1.649 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.159 -17.221 3.422 1.00 0.00 H new ATOM 586 N GLN A 37 6.229 -17.762 3.548 1.00 0.00 N ATOM 587 CA GLN A 37 7.574 -18.315 3.561 1.00 0.00 C ATOM 588 C GLN A 37 7.764 -19.263 2.379 1.00 0.00 C ATOM 589 O GLN A 37 8.847 -19.338 1.800 1.00 0.00 O ATOM 590 CB GLN A 37 7.826 -19.054 4.875 1.00 0.00 C ATOM 591 CG GLN A 37 9.274 -19.530 4.918 1.00 0.00 C ATOM 592 CD GLN A 37 9.862 -19.293 6.306 1.00 0.00 C ATOM 593 OE1 GLN A 37 9.144 -19.354 7.304 1.00 0.00 O ATOM 594 NE2 GLN A 37 11.132 -19.024 6.429 1.00 0.00 N ATOM 0 H GLN A 37 6.183 -16.755 3.393 1.00 0.00 H new ATOM 0 HA GLN A 37 8.291 -17.498 3.474 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.623 -18.396 5.720 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.149 -19.904 4.963 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.324 -20.590 4.669 1.00 0.00 H new ATOM 0 HG3 GLN A 37 9.862 -18.999 4.170 1.00 0.00 H new ATOM 0 HE21 GLN A 37 11.725 -18.974 5.601 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.532 -18.864 7.353 1.00 0.00 H new ATOM 603 N GLU A 38 6.699 -19.977 2.016 1.00 0.00 N ATOM 604 CA GLU A 38 6.757 -20.904 0.895 1.00 0.00 C ATOM 605 C GLU A 38 5.353 -21.312 0.470 1.00 0.00 C ATOM 606 O GLU A 38 4.430 -21.348 1.283 1.00 0.00 O ATOM 607 CB GLU A 38 7.556 -22.149 1.277 1.00 0.00 C ATOM 608 CG GLU A 38 6.693 -23.070 2.141 1.00 0.00 C ATOM 609 CD GLU A 38 6.178 -24.235 1.305 1.00 0.00 C ATOM 610 OE1 GLU A 38 6.081 -24.077 0.099 1.00 0.00 O ATOM 611 OE2 GLU A 38 5.889 -25.271 1.882 1.00 0.00 O ATOM 0 H GLU A 38 5.792 -19.929 2.481 1.00 0.00 H new ATOM 0 HA GLU A 38 7.250 -20.403 0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.880 -22.675 0.379 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.456 -21.863 1.821 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.276 -23.445 2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.855 -22.512 2.558 1.00 0.00 H new ATOM 618 N GLY A 39 5.204 -21.619 -0.809 1.00 0.00 N ATOM 619 CA GLY A 39 3.912 -22.028 -1.343 1.00 0.00 C ATOM 620 C GLY A 39 4.072 -22.665 -2.718 1.00 0.00 C ATOM 621 O GLY A 39 5.104 -22.502 -3.369 1.00 0.00 O ATOM 0 H GLY A 39 5.958 -21.593 -1.495 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.440 -22.736 -0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.252 -21.163 -1.412 1.00 0.00 H new ATOM 625 N LYS A 40 3.045 -23.384 -3.159 1.00 0.00 N ATOM 626 CA LYS A 40 3.092 -24.028 -4.464 1.00 0.00 C ATOM 627 C LYS A 40 2.100 -23.357 -5.413 1.00 0.00 C ATOM 628 O LYS A 40 1.226 -22.612 -4.972 1.00 0.00 O ATOM 629 CB LYS A 40 2.754 -25.515 -4.330 1.00 0.00 C ATOM 630 CG LYS A 40 4.044 -26.323 -4.169 1.00 0.00 C ATOM 631 CD LYS A 40 4.691 -25.990 -2.823 1.00 0.00 C ATOM 632 CE LYS A 40 5.216 -27.274 -2.175 1.00 0.00 C ATOM 633 NZ LYS A 40 4.107 -27.952 -1.445 1.00 0.00 N ATOM 0 H LYS A 40 2.181 -23.534 -2.639 1.00 0.00 H new ATOM 0 HA LYS A 40 4.099 -23.928 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.104 -25.674 -3.470 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.208 -25.855 -5.210 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.827 -27.390 -4.226 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.733 -26.094 -4.982 1.00 0.00 H new ATOM 0 HD2 LYS A 40 5.508 -25.282 -2.966 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.964 -25.510 -2.167 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.623 -27.938 -2.937 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.029 -27.041 -1.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.463 -28.824 -1.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.738 -27.318 -0.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.345 -28.188 -2.112 1.00 0.00 H new ATOM 647 N PRO A 41 2.213 -23.597 -6.695 1.00 0.00 N ATOM 648 CA PRO A 41 1.310 -23.003 -7.707 1.00 0.00 C ATOM 649 C PRO A 41 0.176 -23.940 -8.107 1.00 0.00 C ATOM 650 O PRO A 41 0.212 -25.139 -7.831 1.00 0.00 O ATOM 651 CB PRO A 41 2.255 -22.800 -8.878 1.00 0.00 C ATOM 652 CG PRO A 41 3.166 -23.987 -8.824 1.00 0.00 C ATOM 653 CD PRO A 41 3.220 -24.446 -7.354 1.00 0.00 C ATOM 0 HA PRO A 41 0.811 -22.102 -7.349 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.714 -22.756 -9.823 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.811 -21.867 -8.784 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.795 -24.787 -9.465 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.161 -23.726 -9.183 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.980 -25.505 -7.254 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.211 -24.302 -6.924 1.00 0.00 H new ATOM 661 N GLY A 42 -0.822 -23.374 -8.766 1.00 0.00 N ATOM 662 CA GLY A 42 -1.972 -24.145 -9.223 1.00 0.00 C ATOM 663 C GLY A 42 -2.629 -23.469 -10.422 1.00 0.00 C ATOM 664 O GLY A 42 -2.456 -22.271 -10.641 1.00 0.00 O ATOM 0 H GLY A 42 -0.861 -22.381 -8.998 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.657 -25.152 -9.494 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.695 -24.244 -8.413 1.00 0.00 H new ATOM 668 N PHE A 43 -3.381 -24.240 -11.200 1.00 0.00 N ATOM 669 CA PHE A 43 -4.054 -23.691 -12.371 1.00 0.00 C ATOM 670 C PHE A 43 -5.309 -22.932 -11.955 1.00 0.00 C ATOM 671 O PHE A 43 -6.196 -23.489 -11.307 1.00 0.00 O ATOM 672 CB PHE A 43 -4.425 -24.818 -13.338 1.00 0.00 C ATOM 673 CG PHE A 43 -3.184 -25.604 -13.690 1.00 0.00 C ATOM 674 CD1 PHE A 43 -2.832 -26.730 -12.935 1.00 0.00 C ATOM 675 CD2 PHE A 43 -2.382 -25.206 -14.767 1.00 0.00 C ATOM 676 CE1 PHE A 43 -1.680 -27.458 -13.257 1.00 0.00 C ATOM 677 CE2 PHE A 43 -1.230 -25.934 -15.089 1.00 0.00 C ATOM 678 CZ PHE A 43 -0.879 -27.059 -14.333 1.00 0.00 C ATOM 0 H PHE A 43 -3.539 -25.236 -11.044 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.375 -23.000 -12.870 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.167 -25.474 -12.883 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.875 -24.405 -14.240 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -3.450 -27.037 -12.104 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.652 -24.337 -15.349 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.410 -28.327 -12.675 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.612 -25.628 -15.920 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.011 -27.619 -14.580 1.00 0.00 H new ATOM 688 N PHE A 44 -5.375 -21.656 -12.321 1.00 0.00 N ATOM 689 CA PHE A 44 -6.524 -20.831 -11.969 1.00 0.00 C ATOM 690 C PHE A 44 -6.594 -20.649 -10.459 1.00 0.00 C ATOM 691 O PHE A 44 -7.671 -20.476 -9.889 1.00 0.00 O ATOM 692 CB PHE A 44 -7.812 -21.486 -12.460 1.00 0.00 C ATOM 693 CG PHE A 44 -7.516 -22.355 -13.657 1.00 0.00 C ATOM 694 CD1 PHE A 44 -6.819 -21.830 -14.752 1.00 0.00 C ATOM 695 CD2 PHE A 44 -7.943 -23.688 -13.674 1.00 0.00 C ATOM 696 CE1 PHE A 44 -6.548 -22.639 -15.863 1.00 0.00 C ATOM 697 CE2 PHE A 44 -7.672 -24.497 -14.784 1.00 0.00 C ATOM 698 CZ PHE A 44 -6.974 -23.972 -15.878 1.00 0.00 C ATOM 0 H PHE A 44 -4.653 -21.174 -12.857 1.00 0.00 H new ATOM 0 HA PHE A 44 -6.411 -19.857 -12.446 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.253 -22.085 -11.664 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.542 -20.721 -12.725 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -6.490 -20.801 -14.740 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -8.482 -24.093 -12.830 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -6.010 -22.234 -16.708 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -8.001 -25.526 -14.796 1.00 0.00 H new ATOM 0 HZ PHE A 44 -6.764 -24.596 -16.734 1.00 0.00 H new ATOM 708 N LYS A 45 -5.431 -20.698 -9.825 1.00 0.00 N ATOM 709 CA LYS A 45 -5.335 -20.549 -8.378 1.00 0.00 C ATOM 710 C LYS A 45 -4.008 -21.115 -7.886 1.00 0.00 C ATOM 711 O LYS A 45 -3.199 -21.594 -8.678 1.00 0.00 O ATOM 712 CB LYS A 45 -6.484 -21.286 -7.692 1.00 0.00 C ATOM 713 CG LYS A 45 -6.740 -22.615 -8.408 1.00 0.00 C ATOM 714 CD LYS A 45 -7.023 -23.706 -7.372 1.00 0.00 C ATOM 715 CE LYS A 45 -7.618 -24.929 -8.070 1.00 0.00 C ATOM 716 NZ LYS A 45 -7.269 -24.894 -9.517 1.00 0.00 N ATOM 0 H LYS A 45 -4.536 -20.841 -10.292 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.393 -19.488 -8.133 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.241 -21.466 -6.645 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.385 -20.673 -7.709 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.586 -22.517 -9.089 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.875 -22.888 -9.012 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.103 -23.980 -6.856 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.714 -23.334 -6.615 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.236 -25.843 -7.615 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.701 -24.940 -7.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.508 -25.807 -9.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.804 -24.135 -9.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.250 -24.716 -9.624 1.00 0.00 H new ATOM 730 N CYS A 46 -3.789 -21.060 -6.580 1.00 0.00 N ATOM 731 CA CYS A 46 -2.550 -21.578 -6.007 1.00 0.00 C ATOM 732 C CYS A 46 -2.689 -21.756 -4.504 1.00 0.00 C ATOM 733 O CYS A 46 -3.440 -21.035 -3.847 1.00 0.00 O ATOM 734 CB CYS A 46 -1.395 -20.623 -6.302 1.00 0.00 C ATOM 735 SG CYS A 46 -1.855 -18.949 -5.797 1.00 0.00 S ATOM 0 H CYS A 46 -4.443 -20.668 -5.902 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.343 -22.548 -6.460 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.500 -20.942 -5.769 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.156 -20.641 -7.365 1.00 0.00 H new ATOM 740 N THR A 47 -1.959 -22.723 -3.967 1.00 0.00 N ATOM 741 CA THR A 47 -2.008 -22.989 -2.536 1.00 0.00 C ATOM 742 C THR A 47 -0.662 -22.690 -1.891 1.00 0.00 C ATOM 743 O THR A 47 0.359 -23.273 -2.256 1.00 0.00 O ATOM 744 CB THR A 47 -2.387 -24.450 -2.285 1.00 0.00 C ATOM 745 OG1 THR A 47 -1.780 -25.275 -3.270 1.00 0.00 O ATOM 746 CG2 THR A 47 -3.907 -24.600 -2.357 1.00 0.00 C ATOM 0 H THR A 47 -1.332 -23.331 -4.494 1.00 0.00 H new ATOM 0 HA THR A 47 -2.763 -22.340 -2.091 1.00 0.00 H new ATOM 0 HB THR A 47 -2.038 -24.752 -1.297 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.022 -26.211 -3.107 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.179 -25.640 -2.178 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.371 -23.968 -1.600 1.00 0.00 H new ATOM 0 HG23 THR A 47 -4.256 -24.298 -3.345 1.00 0.00 H new ATOM 754 N CYS A 48 -0.668 -21.779 -0.925 1.00 0.00 N ATOM 755 CA CYS A 48 0.559 -21.414 -0.233 1.00 0.00 C ATOM 756 C CYS A 48 0.464 -21.798 1.242 1.00 0.00 C ATOM 757 O CYS A 48 -0.629 -21.960 1.782 1.00 0.00 O ATOM 758 CB CYS A 48 0.826 -19.912 -0.389 1.00 0.00 C ATOM 759 SG CYS A 48 -0.195 -18.967 0.768 1.00 0.00 S ATOM 0 H CYS A 48 -1.501 -21.284 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 48 1.393 -21.958 -0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.880 -19.703 -0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 48 0.610 -19.602 -1.411 1.00 0.00 H new ATOM 764 N TYR A 49 1.611 -21.962 1.886 1.00 0.00 N ATOM 765 CA TYR A 49 1.627 -22.345 3.291 1.00 0.00 C ATOM 766 C TYR A 49 2.584 -21.459 4.066 1.00 0.00 C ATOM 767 O TYR A 49 3.527 -20.921 3.496 1.00 0.00 O ATOM 768 CB TYR A 49 2.066 -23.803 3.426 1.00 0.00 C ATOM 769 CG TYR A 49 1.014 -24.705 2.827 1.00 0.00 C ATOM 770 CD1 TYR A 49 0.238 -25.517 3.660 1.00 0.00 C ATOM 771 CD2 TYR A 49 0.815 -24.729 1.442 1.00 0.00 C ATOM 772 CE1 TYR A 49 -0.739 -26.353 3.110 1.00 0.00 C ATOM 773 CE2 TYR A 49 -0.162 -25.565 0.890 1.00 0.00 C ATOM 774 CZ TYR A 49 -0.939 -26.379 1.725 1.00 0.00 C ATOM 775 OH TYR A 49 -1.904 -27.205 1.183 1.00 0.00 O ATOM 0 H TYR A 49 2.532 -21.838 1.465 1.00 0.00 H new ATOM 0 HA TYR A 49 0.622 -22.227 3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.020 -23.955 2.921 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.218 -24.052 4.476 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.393 -25.499 4.729 1.00 0.00 H new ATOM 0 HD2 TYR A 49 1.415 -24.102 0.799 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.339 -26.979 3.754 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -0.317 -25.583 -0.179 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.914 -27.101 0.209 1.00 0.00 H new ATOM 785 N PHE A 50 2.344 -21.316 5.365 1.00 0.00 N ATOM 786 CA PHE A 50 3.209 -20.493 6.198 1.00 0.00 C ATOM 787 C PHE A 50 4.134 -21.377 7.026 1.00 0.00 C ATOM 788 O PHE A 50 3.719 -21.959 8.027 1.00 0.00 O ATOM 789 CB PHE A 50 2.370 -19.606 7.123 1.00 0.00 C ATOM 790 CG PHE A 50 3.244 -18.984 8.196 1.00 0.00 C ATOM 791 CD1 PHE A 50 4.613 -18.771 7.971 1.00 0.00 C ATOM 792 CD2 PHE A 50 2.675 -18.614 9.422 1.00 0.00 C ATOM 793 CE1 PHE A 50 5.404 -18.191 8.970 1.00 0.00 C ATOM 794 CE2 PHE A 50 3.469 -18.034 10.418 1.00 0.00 C ATOM 795 CZ PHE A 50 4.833 -17.823 10.192 1.00 0.00 C ATOM 0 H PHE A 50 1.566 -21.754 5.858 1.00 0.00 H new ATOM 0 HA PHE A 50 3.811 -19.855 5.551 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.883 -18.822 6.542 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.580 -20.197 7.586 1.00 0.00 H new ATOM 0 HD1 PHE A 50 5.056 -19.054 7.028 1.00 0.00 H new ATOM 0 HD2 PHE A 50 1.622 -18.777 9.599 1.00 0.00 H new ATOM 0 HE1 PHE A 50 6.457 -18.028 8.796 1.00 0.00 H new ATOM 0 HE2 PHE A 50 3.028 -17.749 11.362 1.00 0.00 H new ATOM 0 HZ PHE A 50 5.445 -17.376 10.961 1.00 0.00 H new ATOM 805 N THR A 51 5.387 -21.480 6.598 1.00 0.00 N ATOM 806 CA THR A 51 6.358 -22.305 7.306 1.00 0.00 C ATOM 807 C THR A 51 6.456 -21.878 8.768 1.00 0.00 C ATOM 808 O THR A 51 7.244 -21.000 9.117 1.00 0.00 O ATOM 809 CB THR A 51 7.730 -22.189 6.640 1.00 0.00 C ATOM 810 OG1 THR A 51 7.634 -22.612 5.287 1.00 0.00 O ATOM 811 CG2 THR A 51 8.738 -23.069 7.379 1.00 0.00 C ATOM 0 H THR A 51 5.752 -21.007 5.771 1.00 0.00 H new ATOM 0 HA THR A 51 6.026 -23.342 7.265 1.00 0.00 H new ATOM 0 HB THR A 51 8.063 -21.152 6.676 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.533 -22.690 4.904 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.714 -22.984 6.902 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.812 -22.745 8.417 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.408 -24.107 7.346 1.00 0.00 H new ATOM 819 N THR A 52 5.649 -22.507 9.616 1.00 0.00 N ATOM 820 CA THR A 52 5.651 -22.188 11.039 1.00 0.00 C ATOM 821 C THR A 52 6.307 -23.310 11.835 1.00 0.00 C ATOM 822 O THR A 52 5.713 -24.370 12.035 1.00 0.00 O ATOM 823 CB THR A 52 4.216 -21.986 11.529 1.00 0.00 C ATOM 824 OG1 THR A 52 3.524 -23.224 11.482 1.00 0.00 O ATOM 825 CG2 THR A 52 3.507 -20.970 10.635 1.00 0.00 C ATOM 0 H THR A 52 4.989 -23.236 9.345 1.00 0.00 H new ATOM 0 HA THR A 52 6.219 -21.270 11.188 1.00 0.00 H new ATOM 0 HB THR A 52 4.231 -21.615 12.554 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.169 -23.955 11.382 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.485 -20.828 10.986 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.039 -20.019 10.672 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.491 -21.337 9.609 1.00 0.00 H new